Atoms in molecules in real space: a fertile field for chemical bonding
In this perspective, we review some recent advances in the concept of atoms-in-molecules
from a real space perspective. We first introduce the general formalism of atomic weight …
from a real space perspective. We first introduce the general formalism of atomic weight …
cell2mol: encoding chemistry to interpret crystallographic data
S Vela, R Laplaza, Y Cho, C Corminboeuf - Npj Computational …, 2022 - nature.com
The creation and maintenance of crystallographic data repositories is one of the greatest
data-related achievements in chemistry. Platforms such as the Cambridge Structural …
data-related achievements in chemistry. Platforms such as the Cambridge Structural …
Carboxylic acid directed γ-lactonization of unactivated primary C–H bonds catalyzed by Mn complexes: application to stereoselective natural product diversification
Reactions that enable selective functionalization of strong aliphatic C–H bonds open new
synthetic paths to rapidly increase molecular complexity and expand chemical space …
synthetic paths to rapidly increase molecular complexity and expand chemical space …
Nine questions on energy decomposition analysis
The paper collects the answers of the authors to the following questions: Is the lack of
precision in the definition of many chemical concepts one of the reasons for the coexistence …
precision in the definition of many chemical concepts one of the reasons for the coexistence …
Oxidation States: Intrinsically Ambiguous?
The oxidation state (OS) formalism is a much-appreciated good in chemistry, receiving wide
application. However, like all formalisms, limitations are inescapable, some of which have …
application. However, like all formalisms, limitations are inescapable, some of which have …
Reply to the 'Comment on “The oxidation state in low-valent beryllium and magnesium compounds”'by S. Pan and G. Frenking, Chem. Sci., 2022, 13
A recent article by Pan and Frenking challenges our assignment of the oxidation state of low
valent group 2 compounds. With this reply, we show that our assignment of Be (+ 2) and Mg …
valent group 2 compounds. With this reply, we show that our assignment of Be (+ 2) and Mg …
How Aromatic Are Molecular Nanorings? The Case of a Six‐Porphyrin Nanoring
Large conjugated rings with persistent currents are novel promising structures in molecular‐
scale electronics. A six‐porphyrin nanoring structure that allegedly sustained an aromatic …
scale electronics. A six‐porphyrin nanoring structure that allegedly sustained an aromatic …
Extending Shannon's ionic radii database using machine learning
In computational material design, ionic radius is one of the most important physical
parameters used to predict material properties. Motivated by the progress in computational …
parameters used to predict material properties. Motivated by the progress in computational …
Heterobimetallic alkaline earth metal–metal bonding
J Mai, J Maurer, J Langer, S Harder - Nature Synthesis, 2024 - nature.com
Low-oxidation-state complexes of type (BDI) Mg–Mg (BDI)(BDI, β-diketiminate) show broad
reactivity, finding application as soluble, universal reducing agents, enriching the field of …
reactivity, finding application as soluble, universal reducing agents, enriching the field of …
Knölker Iron Catalysts for Hydrogenation Revisited: A Nonspectator Solvent and Fine-Tuning
The reductive amination process under hydrogen at high pressure catalyzed by iron
complexes is of great synthetic interest. In this work, we report density functional theory …
complexes is of great synthetic interest. In this work, we report density functional theory …